A Quantum Monte Carlo Study of the Exchange-Correlation Hole in Silicon Atom and System-Averaged Correlation Holes of Second Row Atoms

Abstract

The variational Monte Carlo method using the correlated estimates technique and the correlated (Slater-Jastrow) wave function to study the exchange-correlation hole, nxcin open shell atoms are discussed in detail. The spin decomposed nxc for the silicon atom and the system-averaged correlation holes for the second row atoms are presented. We find important nonlocal contributions to the opposite spin nxc. The system-averaged correlation holes show approximate scaling behavior with respect to the number of electron pairs and a correlation radius.